Chemical ID: 4352759

CCCn1c2ccccc2c3c1nc(nn3)SC(CC)C(=O)Nc4ccccc4C#N
Chemical ID:
4352759
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SC(CC)C(=O)Nc4ccccc4C#N
InChi [?]:
InChI=1/C23H22N6OS/c1-3-13-29-18-12-8-6-10-16(18)20-21(29)26-23(28-27-20)31-19(4-2)22(30)25-17-11-7-5-9-15(17)14-24/h5-12,19H,3-4,13H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,20,2,19,27,8,26,7,28,9,25,6,3,30,29,10,24,5,18,11,12,21,14,31,23,13,16,15,4,22,17/rA:31cCCCNCCCCCCCCNCNNSCCCCONCCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22N6OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.9433
Area:668.766
Solvation:-2.77587
Coulombic:-44.9599
Bond Count [?]
All:34
Single:23
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:430.527
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.9
LogP (Chemaxon):5.18

Name Annotations

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Descriptor Annotations

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